N-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

C16H15N3O3S2 — CID 2199587

IUPACN-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESCc1ccc(OCCSc2nnc(NC(=O)c3ccco3)s2)cc1
InChIInChI=1S/C16H15N3O3S2/c1-11-4-6-12(7-5-11)21-9-10-23-16-19-18-15(24-16)17-14(20)13-3-2-8-22-13/h2-8H,9-10H2,1H3,(H,17,18,20)
InChIKeySFUJLQMGVMFEEM-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.86
Rot. Bonds7

About N-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

N-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 2199587) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID2199587
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC NameN-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESCc1ccc(OCCSc2nnc(NC(=O)c3ccco3)s2)cc1
InChIInChI=1S/C16H15N3O3S2/c1-11-4-6-12(7-5-11)21-9-10-23-16-19-18-15(24-16)17-14(20)13-3-2-8-22-13/h2-8H,9-10H2,1H3,(H,17,18,20)
InChIKeySFUJLQMGVMFEEM-UHFFFAOYSA-N
XLogP3.86
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 744744
N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 5336169
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 5930483
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 836941
N-(5-((2,4-dimethylphenoxy)methyl)-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 659708
N-(5-(p-tolyl)-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 695191
N-[5-(1-propylbutyl)-1,3,4-thiadiazol-2-yl]-2-furamide
CID 976184
4,5-dimethyl-N-1,3,4-thiadiazol-2-yl-2-furamide
CID 2991856
Ethyl 2-((5-(furan-2-carboxamido)-1,3,4-thiadiazol-2-yl)thio)acetate
CID 3570554
N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 5147688
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 6492571
N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 7190957

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 2199587) is N-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is Cc1ccc(OCCSc2nnc(NC(=O)c3ccco3)s2)cc1.
What is the InChIKey of N-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is SFUJLQMGVMFEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-11-4-6-12(7-5-11)21-9-10-23-16-19-18-15(24-16)17-14(20)13-3-2-8-22-13/h2-8H,9-10H2,1H3,(H,17,18,20).
What are the key properties of N-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
N-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 2199587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).